Molecular dynamics simulation of thermophysical properties of NaCl-SiO2 based molten salt composite phase change materials

Molecular dynamics simulation of liquid argon flow in a nanoscale channel

“…10 schematically shows the density distribution obtained from MD simulations. Similar to reference [47], a clear stratification in the y direction can be observed and in the literature it has been linked to the oscillatory force curve [48] or the energy scale [49]. There are no liquid argon atoms in an extremely thin layer around 2 Å adjacent to the wall denoted as δ 1 in agreement with a previous observation that the thickness of the hollow layer is is typically less than a nanometer [50].…”

Molecular dynamics simulations of phase change materials for thermal energy storage: a review

“…The system functionalized by ethyl resulted in a 10 K increment in melting temperature, a 12% increment in the thermal capacity at 300 K, and a 59.8% increment in thermal conductivity at 320 K and these values were larger than that of the systems functionalized by ethyl and carboxyl. The molten salt phase change material, NaCl–SiO 2 composite, was simulated by Yu et al 81 using a COMPASS force field. The configurations of simulation systems are shown in Fig.…”

“…These materials have simple structures and can be simulated using the hybrid potentials of PCFF and Leonard-Jones using the molecular dynamics method as one of the best force fields. Albeit, as listed in Table 1, several force fields were utilized for PCMs such as Snyder force field, 28 Ryckaert and Bellemans, 29,31 COMPASS, 41,45,51,65–67,70,78–81,87,96,102–108 PYS, 43,50 Weber, 47 Buckingham, 49,54 NERD, 53,68,71–73,86,94,97 EIM, 55 GROMOS, 57,60,61 CHARMM, 59,83,90 OPLSAA, 64,109 Universal force field (UFF), 75,82,95,111 PCFF, 37,76,84,85 TraPPE, 77 Dreiding, 89 Born–Mayer–Huggins (BMH), 93 GAFF, 98,101 CVFF. 110 Some of the utilized force fields were placed in the simulated material box of Table 8 in {} signs.…”

Effects of interface layer on the thermophysical properties of solar salt‐SiO 2 nanofluids: A molecular dynamics simulation

“…The molecular dynamics (MD) simulation is regarded as an effective approach to examine the thermophysical properties of nanofluids. 35 Yu et al 36 investigated the thermophysical properties of SiO 2 -NaCl nanofluids through MD simulation, which showed a good accuracy as compared to the experiment result. In MD simulation, the thickness and structure of the interface layer can be calculated by the number density distribution and radial distribution function (RDF).…”